2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide

C29H33N7O3 — CID 3185160

IUPAC2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide
SMILESCC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)c1
InChIInChI=1S/C29H33N7O3/c1-19-24(17-34(3)32-19)28(29(39)30-22-11-5-4-6-12-22)36(23-13-9-10-21(16-23)20(2)37)27(38)18-35-26-15-8-7-14-25(26)31-33-35/h7-10,13-17,22,28H,4-6,11-12,18H2,1-3H3,(H,30,39)
InChIKeyHVCZKVCNXXRKIW-UHFFFAOYSA-N
MW527.63 g/mol
LogP3.90
Rot. Bonds8

About 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide

2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide (PubChem CID 3185160) has the molecular formula C29H33N7O3 and a molecular weight of 527.63 g/mol. Its IUPAC name is 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide
PubChem CID3185160
Molecular FormulaC29H33N7O3
Molecular Weight527.63 g/mol
Exact Mass527.26
IUPAC Name2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide
SMILESCC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)c1
InChIInChI=1S/C29H33N7O3/c1-19-24(17-34(3)32-19)28(29(39)30-22-11-5-4-6-12-22)36(23-13-9-10-21(16-23)20(2)37)27(38)18-35-26-15-8-7-14-25(26)31-33-35/h7-10,13-17,22,28H,4-6,11-12,18H2,1-3H3,(H,30,39)
InChIKeyHVCZKVCNXXRKIW-UHFFFAOYSA-N
XLogP3.90
TPSA115.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide?
The IUPAC name of 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide (CID 3185160) is 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide is CC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)c1.
What is the InChIKey of 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide?
The InChIKey is HVCZKVCNXXRKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O3/c1-19-24(17-34(3)32-19)28(29(39)30-22-11-5-4-6-12-22)36(23-13-9-10-21(16-23)20(2)37)27(38)18-35-26-15-8-7-14-25(26)31-33-35/h7-10,13-17,22,28H,4-6,11-12,18H2,1-3H3,(H,30,39).
What are the key properties of 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide?
2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide has a molecular weight of 527.63 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 3185160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).